1,8-dimethyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 534688
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)C)Cc1cnccc1
• Canonical SMILES: CN1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1cccnc1
• InChI: InChI=1S/C15H20N4O2/c1-17-8-5-15(6-9-17)13(20)19(14(21)18(15)2)11-12-4-3-7-16-10-12/h3-4,7,10H,5-6,8-9,11H2,1-2H3
• InChIKey: BRBBRZOCLMKQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,8-dimethyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1,8-dimethyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1,8-dimethyl-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3495657
• LogD (pH = 7.4): -1.5784045
• Log P: -0.24111436
• 摩尔折射率: 78.7861 cm^3
• 极化性: 30.343966 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.69
• LOG S: -0.85
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2